4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C27H27F3N6O3 — CID 130301999

IUPAC4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCc1c(C(=O)c2ccc3[nH]ncc3n2)ccc2c1C1(CCNCC1)C(=O)N2CC(=O)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H27F3N6O3/c1-15-16(24(38)18-6-5-17-19(33-18)13-32-34-17)4-7-20-23(15)26(8-10-31-11-9-26)25(39)36(20)14-22(37)35-12-2-3-21(35)27(28,29)30/h4-7,13,21,31H,2-3,8-12,14H2,1H3,(H,32,34)/t21-/m1/s1
InChIKeyMQQPAIHSGWJIFK-OAQYLSRUSA-N
MW540.55 g/mol
LogP3.02
Rot. Bonds4

About 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301999) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301999
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCc1c(C(=O)c2ccc3[nH]ncc3n2)ccc2c1C1(CCNCC1)C(=O)N2CC(=O)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H27F3N6O3/c1-15-16(24(38)18-6-5-17-19(33-18)13-32-34-17)4-7-20-23(15)26(8-10-31-11-9-26)25(39)36(20)14-22(37)35-12-2-3-21(35)27(28,29)30/h4-7,13,21,31H,2-3,8-12,14H2,1H3,(H,32,34)/t21-/m1/s1
InChIKeyMQQPAIHSGWJIFK-OAQYLSRUSA-N
XLogP3.02
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130301999) is 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is Cc1c(C(=O)c2ccc3[nH]ncc3n2)ccc2c1C1(CCNCC1)C(=O)N2CC(=O)N1CCC[C@@H]1C(F)(F)F.
What is the InChIKey of 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is MQQPAIHSGWJIFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-15-16(24(38)18-6-5-17-19(33-18)13-32-34-17)4-7-20-23(15)26(8-10-31-11-9-26)25(39)36(20)14-22(37)35-12-2-3-21(35)27(28,29)30/h4-7,13,21,31H,2-3,8-12,14H2,1H3,(H,32,34)/t21-/m1/s1.
What are the key properties of 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 540.55 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).